smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C:42]([N:20]3[C:21]4=[N:22][C:23](=[C:24]([S:25]4)[H:26])[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C:36]([H:37])([H:38])[H:39])[H:34])[... | [
-5.527215957641602,
-1.7698949575424194,
2.8755900859832764,
-5.0375189781188965,
-1.20797598361969,
1.5481020212173462,
-5.812506198883057,
-0.5808960199356079,
1.101613998413086,
-4.830158233642578,
-2.025763988494873,
0.854095995426178,
-3.7685699462890625,
-0.3705660104751587,
1.7348... | [
-1018218.3125
] | [
0.7584748268127441,
0.9644116759300232,
-5.49298620223999,
2.7562928199768066,
2.3044238090515137,
6.154825210571289,
0.9583852887153625,
-0.28237009048461914,
-2.1701698303222656,
0.0972634106874466,
0.7356323599815369,
-1.880861520767212,
-8.803953170776367,
-8.149493217468262,
2.66782... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-7.548172950744629,
-1.2694629430770874,
-0.5423319935798645,
-6.140121936798096,
-1.041152000427246,
-0.08403199911117554,
-5.8320631980896,
0.05521300062537193,
0.7151579856872559,
-4.537243843078613,
0.28228500485420227,
1.1366339921951294,
-3.514575958251953,
-0.5845649838447571,
0.7... | [
-1018225.5
] | [
-0.07991603761911392,
1.109314203262329,
-0.4949190020561218,
1.0180059671401978,
-2.003692388534546,
-0.5595166087150574,
1.4324718713760376,
-0.09017931669950485,
-0.07316634058952332,
-0.29721182584762573,
-0.7934399843215942,
-0.1768130362033844,
1.846054196357727,
-3.2954583168029785,... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-5.5806708335876465,
-1.3808350563049316,
-2.2469639778137207,
-4.7272491455078125,
-0.29502299427986145,
-1.6625319719314575,
-4.761520862579346,
-0.024065999314188957,
-0.298880010843277,
-4.004458904266357,
0.9983279705047607,
0.23950700461864471,
-3.1958160400390625,
1.7815719842910767... | [
-1018227.0625
] | [
-0.974563479423523,
1.6825792789459229,
-0.22843538224697113,
0.2828562557697296,
0.6089297533035278,
-0.4753885269165039,
0.12310126423835754,
0.6678792834281921,
-2.4286184310913086,
-0.7865231037139893,
0.749556303024292,
0.07495811581611633,
-0.011968491598963737,
2.914398193359375,
... |
[H+:37].[H+:49].[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C-:42]([N:20]3[C:21]4=[S+:25][C:24](=[C:23]([N-:22]4)[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C-:36]([H:38])[H:39])[H:... | [
1.3695839643478394,
2.30889892578125,
2.4319570064544678,
0.4747590124607086,
1.809317946434021,
1.304090976715088,
0.7256270051002502,
0.8916929960250854,
0.9695619940757751,
0.4228459894657135,
2.424592971801758,
0.3958980143070221,
-1.0830589532852173,
1.658784031867981,
1.70300805568... | [
-1017756.8125
] | [
-2.0210587978363037,
19.88149642944336,
37.15129470825195,
-77.4735107421875,
40.78078842163086,
6.449015140533447,
33.37504577636719,
-70.0504150390625,
-19.809606552124023,
12.763235092163086,
7.842326641082764,
8.327381134033203,
92.14718627929688,
147.38218688964844,
110.129981994628... |
[H:53][c:48]1[c:49]([c:50]([c:45]([c:46]([c:47]1[H:54])[H:55])[C@@:5]([H:56])([C:1]([H:2])([H:3])[H:4])[N:6]([H:44])[C:7](=[O:8])[C:9]([H:42])([H:43])[N:10]([H:41])[C:11](=[S:40])[N:12]([C:13]([H:25])([H:26])[c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:24])[H:23])[H:22])[H:21])[H:20])[C:27]([H:38])([H:39])[c:28]3[c:33]... | [
-4.458784103393555,
-0.5840989947319031,
-2.671891927719116,
-4.930645942687988,
0.35108399391174316,
-2.964811086654663,
-5.11558198928833,
-1.403203010559082,
-2.951841115951538,
-3.519357919692993,
-0.6871449947357178,
-3.209429979324341,
-4.209961891174316,
-0.6152480244636536,
-1.16... | [
-1018224
] | [
3.3437650203704834,
-2.819783926010132,
4.950290679931641,
-1.674872636795044,
2.3288397789001465,
-1.468421220779419,
-2.2179524898529053,
-0.9278669953346252,
-1.498518466949463,
1.7219781875610352,
0.10449336469173431,
-1.5004359483718872,
-1.0575934648513794,
-3.2220654487609863,
-3.... |
[H+:38].[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C:42]([N:20]3[C:21]4=[S+:25][C:24](=[C:23]([N-:22]4)[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C-:36]([H:37])[H:39])[H:34])[H:33... | [
1.6241940259933472,
2.1286909580230713,
2.4595839977264404,
0.6895089745521545,
1.7212090492248535,
1.331684947013855,
0.8652510046958923,
0.7954630255699158,
0.9757360219955444,
0.6764839887619019,
2.3484139442443848,
0.4352949857711792,
-0.860148012638092,
1.655243992805481,
1.74126601... | [
-1017731.25
] | [
35.50447463989258,
-76.03588104248047,
-9.81692123413086,
-69.26024627685547,
31.011167526245117,
8.906517028808594,
28.32086753845215,
-72.6711654663086,
-22.560415267944336,
13.46562671661377,
9.805222511291504,
7.207651615142822,
88.58421325683594,
141.39303588867188,
106.309700012207... |
[H:53][c:48]1[c:49]([c:50]([c:45]([c:46]([c:47]1[H:54])[H:55])[C@@:5]([H:56])([C:1]([H:2])([H:3])[H:4])[N:6]([H:44])[C:7](=[O:8])[C:9]([H:42])([H:43])[N:10]([H:41])[C:11](=[S:40])[N:12]([C:13]([H:25])([H:26])[c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:24])[H:23])[H:22])[H:21])[H:20])[C:27]([H:38])([H:39])[c:28]3[c:33]... | [
-5.214097023010254,
-2.534480094909668,
0.818792998790741,
-6.188211917877197,
-2.091749906539917,
1.0070760250091553,
-5.031659126281738,
-3.309372901916504,
1.5597540140151978,
-5.22904109954834,
-2.9855740070343018,
-0.17162899672985077,
-4.133196830749512,
-1.459238052368164,
0.89223... | [
-1018227.3125
] | [
4.077746868133545,
2.6429128646850586,
3.3472728729248047,
-2.0766656398773193,
0.26431238651275635,
-0.8197296261787415,
-0.15936249494552612,
-1.992985725402832,
1.5649731159210205,
-0.9560195803642273,
-1.4196341037750244,
-2.8172225952148438,
-1.1903319358825684,
0.4471600651741028,
... |
[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C:42]([N:20]3[C:21]4=[N:22][C:23](=[C:24]([S:25]4)[H:26])[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C:36]([H:37])([H:38])[H:39])[H:34])[... | [
-1.009559988975525,
-0.17511899769306183,
2.4868929386138916,
-0.7154549956321716,
-1.5078049898147583,
1.8114550113677979,
-1.4080239534378052,
-2.259740114212036,
2.193058967590332,
0.29975399374961853,
-1.8269649744033813,
2.054280996322632,
-0.827409029006958,
-1.4304319620132446,
0.... | [
-1018221.125
] | [
1.3324276208877563,
-4.463412761688232,
-0.5120968222618103,
-1.5966641902923584,
4.279763221740723,
-3.352656364440918,
2.0273046493530273,
-1.9183145761489868,
0.12498197704553604,
0.04872894287109375,
-2.1226446628570557,
-0.06560436636209488,
10.291891098022461,
-6.676950454711914,
7... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
8.250497817993164,
1.5944479703903198,
-1.844143033027649,
7.241814136505127,
0.8119810223579407,
-1.0605989694595337,
5.998713970184326,
1.3583309650421143,
-0.7606390118598938,
5.074818134307861,
0.6501719951629639,
-0.01737399958074093,
5.370247840881348,
-0.6270700097084045,
0.444593... | [
-1018227.125
] | [
0.5910558700561523,
0.9411553144454956,
1.4191930294036865,
0.7024697065353394,
-2.4539997577667236,
-0.14230208098888397,
-0.6989122629165649,
-0.8876925706863403,
0.7109625339508057,
0.8634223937988281,
-0.6332331895828247,
0.5834986567497253,
1.523686408996582,
-2.2025985717773438,
0.... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-8.793069839477539,
-0.6695889830589294,
-0.9304500222206116,
-7.466259956359863,
-0.3511669933795929,
-0.312406986951828,
-7.297883033752441,
-0.3548339903354645,
1.0653040409088135,
-6.073774814605713,
-0.044133998453617096,
1.631525993347168,
-4.991506099700928,
0.2868559956550598,
0.... | [
-1018226.75
] | [
-0.3347928524017334,
1.575685739517212,
-0.42797940969467163,
-0.12590336799621582,
-0.8801246881484985,
2.46635365486145,
-1.8539149761199951,
-0.7606710195541382,
-2.683459758758545,
3.7166881561279297,
2.1821882724761963,
-0.8755331635475159,
-0.6108828186988831,
0.8947790265083313,
3... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-7.3247599601745605,
-1.9832680225372314,
0.10191799700260162,
-6.36833381652832,
-0.8525789976119995,
-0.12287800014019012,
-5.005658149719238,
-1.1005849838256836,
-0.25261399149894714,
-4.113402843475342,
-0.06550700217485428,
-0.4476740062236786,
-4.560202121734619,
1.249495029449463,
... | [
-1018225.9375
] | [
0.5567322969436646,
-0.39318743348121643,
1.290246844291687,
-1.4997327327728271,
2.034210681915283,
-0.6793663501739502,
0.4776914119720459,
1.526812195777893,
-0.3762977719306946,
-0.6610584855079651,
0.3300519287586212,
-0.29523149132728577,
-1.898759126663208,
2.193781852722168,
0.37... |
[H+:48].[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C-:14]([H:47])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38](... | [
5.928221225738525,
3.3915090560913086,
-1.5057320594787598,
5.612863063812256,
2.1426520347595215,
-0.8638269901275635,
4.288736820220947,
2.056025981903076,
-0.5236899852752686,
3.7928268909454346,
0.8031319975852966,
0.16615800559520721,
4.691171169281006,
-0.31902098655700684,
0.38152... | [
-1017677.875
] | [
100.73023986816406,
45.66543197631836,
34.019859313964844,
-86.24394226074219,
-38.118316650390625,
68.92086029052734,
-55.416831970214844,
-110.93362426757812,
47.665504455566406,
31.20406150817871,
35.725074768066406,
-46.5516471862793,
-137.6702880859375,
74.7927474975586,
70.09826660... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-8.754426956176758,
-0.9277480244636536,
-1.0954229831695557,
-7.481656074523926,
-0.48507601022720337,
-0.4412060081958771,
-6.354551792144775,
-0.21190600097179413,
-1.2097710371017456,
-5.181037902832031,
0.21222400665283203,
-0.6191329956054688,
-5.102707862854004,
0.37338000535964966,... | [
-1018226.5
] | [
-0.18234488368034363,
1.2031683921813965,
-0.7320061326026917,
-0.369619220495224,
-0.42540261149406433,
2.63132381439209,
1.1565728187561035,
0.3765728771686554,
1.0710715055465698,
-0.8401352167129517,
0.3276921510696411,
0.4272098243236542,
-0.9489117860794067,
1.1115400791168213,
3.1... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-8.76575756072998,
-0.7533959746360779,
-1.317870020866394,
-7.43258810043335,
-0.6752060055732727,
-0.6390569806098938,
-6.444395065307617,
0.17843599617481232,
-1.1175190210342407,
-5.221560955047607,
0.2720490097999573,
-0.4824639856815338,
-4.954504013061523,
-0.48794499039649963,
0.... | [
-1018224.8125
] | [
-0.5814483761787415,
1.5259464979171753,
0.7797330617904663,
0.1794906109571457,
-2.1572883129119873,
1.344431757926941,
1.107441782951355,
-0.22852668166160583,
0.7387523055076599,
-0.567628800868988,
-0.2094752937555313,
0.9761489033699036,
-0.727419376373291,
-0.8890349268913269,
3.16... |
[H+:25].[H+:42].[H:22][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:23])[H:24])[C-:13]([H:26])/[N+:12](=[C:11](\[N:10]([H:41])/[C:9](=[C:7](\[N:6]([H:44])[C@@:5]([H:56])([c:45]2[c:50]([c:49]([c:48]([c:47]([c:46]2[H:55])[H:54])[H:53])[H:52])[H:51])[C:1]([H:2])([H:3])[H:4])/[O-:8])/[H:43])/[S-:40])/[C:27]([H:38])([H:39])[... | [
-1.7735060453414917,
-0.7414910197257996,
-2.3374650478363037,
-1.4387320280075073,
0.22789199650287628,
-2.008208990097046,
-2.4125869274139404,
-0.5425199866294861,
-3.2293920516967773,
-0.8712120056152344,
-1.1909170150756836,
-2.900075912475586,
-2.2835769653320312,
-1.8729209899902344... | [
-1017481.875
] | [
35.2268180847168,
-60.034481048583984,
-105.9715347290039,
-7.505785942077637,
-0.7796536087989807,
30.04459571838379,
-1.4722003936767578,
-2.9211337566375732,
17.041423797607422,
-21.01972007751465,
16.023216247558594,
20.048397064208984,
242.94422912597656,
887.6937866210938,
283.6624... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:14]2[C:15]([C:16]([N:10]([C:11]([C:13]2([H:35])[H:36])([H:12])[H:37])[C:9]3=[N:8][C:7](=[S:38])[N:6]([C:5](=[C:4]3[C:2](=[O:3])[C:1]([H:54])([H:55])[H:56])[C:50]([H:51])([H:52])[H:53])[c:39]4[c:44]([c:43]([c:42]([c:41]([c:40]4[H:49])... | [
-0.4325839877128601,
-4.441283226013184,
-0.3244360089302063,
-0.6155790090560913,
-3.2209970951080322,
-1.1987990140914917,
-0.6895750164985657,
-3.3125100135803223,
-2.407032012939453,
-0.8134530186653137,
-1.956784963607788,
-0.45810800790786743,
-1.881126046180725,
-1.125754952430725,
... | [
-1018201.9375
] | [
1.5676387548446655,
-3.482360363006592,
-5.76395845413208,
-1.9697637557983398,
-5.641205787658691,
-0.5624420046806335,
1.6161696910858154,
-2.142566442489624,
1.9895373582839966,
-0.07494626194238663,
13.473762512207031,
0.4689483344554901,
6.158090591430664,
-9.787035942077637,
-4.859... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
0.5482770204544067,
3.541145086288452,
-0.3039860129356384,
-0.03927899897098541,
2.851254940032959,
0.5063480138778687,
-1.1498490571975708,
2.1497769355773926,
0.23376500606536865,
-1.5670429468154907,
1.5647250413894653,
0.9450669884681702,
-1.716621994972229,
2.0886030197143555,
-1.0... | [
-1018227.625
] | [
4.7068915367126465,
6.1807541847229,
-3.1456713676452637,
2.8667638301849365,
0.39315658807754517,
13.240358352661133,
-13.417682647705078,
-4.763833045959473,
-2.182626962661743,
5.1563615798950195,
2.0648605823516846,
2.690216541290283,
3.9994399547576904,
1.0972414016723633,
-6.492232... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-3.8831241130828857,
-3.112665891647339,
-0.8822900056838989,
-3.447856903076172,
-1.6838029623031616,
-1.0106110572814941,
-4.363798141479492,
-0.6513360142707825,
-0.8499919772148132,
-3.9767038822174072,
0.668038010597229,
-0.9926220178604126,
-2.6644740104675293,
0.9882320165634155,
... | [
-1018226.5625
] | [
-0.6308935284614563,
0.8748453855514526,
-0.9790090918540955,
-0.7564091682434082,
0.8368861079216003,
0.0493503138422966,
1.1025242805480957,
-2.3326618671417236,
-0.03293973580002785,
1.9932655096054077,
1.4149810075759888,
-1.4905095100402832,
-1.722767949104309,
0.7075355648994446,
-... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
0.6195870041847229,
3.549206018447876,
0.4799160063266754,
0.35038599371910095,
2.8182590007781982,
-0.45091599225997925,
1.2341469526290894,
2.0519559383392334,
-1.1067500114440918,
0.8923249840736389,
1.4259790182113647,
-1.8303430080413818,
2.62506103515625,
1.9564399719238281,
-0.732... | [
-1018225.4375
] | [
0.9511897563934326,
6.4010725021362305,
8.744872093200684,
-13.229571342468262,
-1.3121572732925415,
-8.109774589538574,
8.60727596282959,
-4.840946197509766,
-7.317230701446533,
-2.9181418418884277,
3.566084146499634,
2.396291732788086,
0.8888428211212158,
-1.3741282224655151,
4.8533353... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
1.4875949621200562,
4.3927788734436035,
0.8464599847793579,
2.2031610012054443,
3.1119179725646973,
0.5445110201835632,
2.8370909690856934,
2.9047958850860596,
-0.6721400022506714,
3.490283966064453,
1.7137449979782104,
-0.9408820271492004,
3.54463791847229,
0.7063620090484619,
0.0108300... | [
-1018227.3125
] | [
-0.507805347442627,
-0.9507604837417603,
0.7806532382965088,
2.500537157058716,
0.991367757320404,
-1.104356288909912,
-0.5594632625579834,
2.117638111114502,
2.6343560218811035,
1.1123747825622559,
-3.1985671520233154,
0.9092069268226624,
1.0071865320205688,
-0.7433745861053467,
-3.2154... |
[H+:40].[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[C:33]3... | [
-7.0715508460998535,
-0.7034159898757935,
2.850368022918701,
-6.1577558517456055,
-0.6124619841575623,
1.5068479776382446,
-6.602537155151367,
-1.0588730573654175,
0.29024800658226013,
-5.953188896179199,
-1.0779370069503784,
-0.8663290143013,
-4.765803813934326,
-0.5601469874382019,
-0.... | [
-1017579.4375
] | [
18.007034301757812,
24.018587112426758,
10.947487831115723,
-478.30462646484375,
-223.3505401611328,
33.50823211669922,
-78.84390258789062,
-56.1241340637207,
16.02580451965332,
-40.59309005737305,
-29.8734130859375,
-70.76596069335938,
71.46453857421875,
122.74324798583984,
209.83796691... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:48])([c:37]2[c:42]([c:41]([c:40]([c:39]([c:38]2[H:47])[H:46])[H:45])[H:44])[H:43])[N:18]3[C:19]([C:20]([N:14]([C:15]([C:17]3([H:49])[H:50])([H:16])[H:51])[C:12](=[O:13])[C:11]([H:52])([H:53])[S:10][c:4]4[n:5][c:6]([c:7]([c:2]([n:3]4)[C:1]([H:54])([... | [
4.56871223449707,
2.524739980697632,
1.6147509813308716,
4.557366847991943,
1.0331100225448608,
1.5582679510116577,
4.0481038093566895,
0.47483301162719727,
0.46765100955963135,
4.032804012298584,
-0.8513619899749756,
0.40308499336242676,
4.4614129066467285,
-1.6831250190734863,
1.341714... | [
-1018211.375
] | [
0.6169400215148926,
0.6999201774597168,
1.0321836471557617,
3.1120877265930176,
-4.507341384887695,
7.002270698547363,
1.8373692035675049,
1.558496117591858,
-1.1554012298583984,
1.1321543455123901,
7.995355606079102,
2.862581491470337,
-3.1267740726470947,
-11.308561325073242,
-6.682801... |
[H+:37].[H+:49].[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C-:42]([N:20]3[C:21]4=[S+:25][C:24](=[C:23]([N-:22]4)[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C-:36]([H:38])[H:39])[H:... | [
0.8534500002861023,
2.4212260246276855,
0.7089130282402039,
0.46486300230026245,
1.4701319932937622,
1.7122880220413208,
1.0654139518737793,
1.7156579494476318,
2.592334032058716,
0.4954569935798645,
0.4182080030441284,
1.346703052520752,
-1.1382629871368408,
1.528367042541504,
1.9131590... | [
-1017711.375
] | [
63.266998291015625,
52.894996643066406,
-16.90772247314453,
-74.57786560058594,
-60.60832595825195,
8.814438819885254,
-17.340007781982422,
-17.252561569213867,
12.509871482849121,
29.028385162353516,
19.24110221862793,
11.024606704711914,
98.8484115600586,
152.84024047851562,
148.617279... |
[H+:22].[H+:56].[H:35][c:32]1[c:33]([c:28]([c:29]([n:30][c:31]1[H:36])[H:37])[C:27]([H:38])([H:39])[N:12]([C:11](=[S:40])[N:10]([H:41])[C:9]([H:42])([H:43])[C:7](=[O:8])[N:6]([H:44])[C:5](=[C:45]2[C:50](=[C:49]([C-:48]([C:47](=[C:46]2[H:55])[H:54])[H:53])[H:52])[H:51])[C:1]([H:2])([H:3])[H:4])[C:13]([H:25])([H:26])[C:1... | [
-5.148688793182373,
-2.943268060684204,
0.10106600075960159,
-5.137294769287109,
-3.010024070739746,
-1.0696660280227661,
-6.00434684753418,
-2.5642080307006836,
0.3997040092945099,
-4.880919933319092,
-3.957503080368042,
0.3783299922943115,
-4.120209217071533,
-2.0890390872955322,
0.252... | [
-1017705.125
] | [
19.235252380371094,
-128.57757568359375,
-130.31808471679688,
-21.07215690612793,
-5.712553977966309,
30.758787155151367,
-97.6522445678711,
28.7619686126709,
36.029239654541016,
-11.447360038757324,
-6.184205055236816,
13.779918670654297,
-29.902212142944336,
234.75880432128906,
183.948... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
7.2069549560546875,
1.6934319734573364,
0.25274598598480225,
6.2179999351501465,
0.6028310060501099,
-0.023516999557614326,
4.859724998474121,
0.8821409940719604,
-0.12007399648427963,
3.949193000793457,
-0.11896800249814987,
-0.39649200439453125,
4.373869895935059,
-1.4294910430908203,
... | [
-1018225.875
] | [
0.31129342317581177,
0.3839297294616699,
-1.7743736505508423,
0.9984115362167358,
-1.8943016529083252,
0.4956210255622864,
-0.1821136474609375,
-1.1684107780456543,
-0.34802544116973877,
0.4393858313560486,
-0.9981482625007629,
-0.8634389638900757,
1.3090006113052368,
-1.7474803924560547,
... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
-1.5562889575958252,
-2.411745071411133,
-2.260999917984009,
-1.1048580408096313,
-2.437098979949951,
-1.1357229948043823,
-1.4396369457244873,
-1.5802079439163208,
-0.15611399710178375,
-1.0583970546722412,
-1.7371009588241577,
0.7732409834861755,
-2.4597859382629395,
-0.5711680054664612,... | [
-1018224.375
] | [
-4.210610866546631,
-1.9644643068313599,
-9.55322551727295,
10.983306884765625,
-7.462121486663818,
5.507329940795898,
-5.273741245269775,
6.166568279266357,
8.612191200256348,
1.8577024936676025,
-1.9783787727355957,
-3.87978458404541,
-2.8723502159118652,
-0.96755051612854,
-1.90231192... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-0.36314401030540466,
-4.506033897399902,
0.39618200063705444,
0.7402889728546143,
-3.5427069664001465,
0.07851599901914597,
0.7342650294303894,
-2.795053005218506,
-1.0920560359954834,
1.7653570175170898,
-1.9170750379562378,
-1.3774299621582031,
2.8308138847351074,
-1.7716879844665527,
... | [
-1018229.3125
] | [
-0.06869224458932877,
0.7751273512840271,
1.205235242843628,
0.3054248094558716,
-0.36180585622787476,
-0.6068878173828125,
-0.4093015491962433,
-1.0052205324172974,
1.300757884979248,
2.05046010017395,
0.8660299777984619,
0.6892027258872986,
2.1988086700439453,
-0.339718759059906,
-1.20... |
[H+:22].[H+:56].[H:53][c:48]1[c:49]([c:50]([c:45]([c:46]([c:47]1[H:54])[H:55])/[C:5](=[N+:6](/[H:44])\[C:7](=[O:8])[C:9]([H:42])([H:43])[N:10]([H:41])[C:11](=[S:40])[N+:12](=[C:27]([H:38])[H:39])[C-:13]([H:25])[H:26])/[C:1]([H:2])([H:3])[H:4])[H:51])[H:52].[H:23][C:16]1=[C-:17][C:18](=[C:19]([C-:14]=[C:15]1[H:24])[H:20... | [
1.7668659687042236,
1.8178410530090332,
0.004120000172406435,
0.862483024597168,
1.7612890005111694,
0.3254770040512085,
1.8323010206222534,
1.7037739753723145,
-1.1754310131072998,
2.162914991378784,
2.7893450260162354,
0.035043999552726746,
2.651352882385254,
0.6256759762763977,
0.4615... | [
-1017605.5
] | [
115.44052124023438,
-46.77568817138672,
-132.3318634033203,
-135.8369903564453,
-7.331354141235352,
45.6316032409668,
-22.17414665222168,
1.2733025550842285,
40.740535736083984,
21.25206756591797,
27.435836791992188,
23.470144271850586,
-79.66105651855469,
115.55428314208984,
185.0330352... |
[H+:25].[H+:40].[H+:48].[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:54])([H:55])[H:56])[H:53])[H:52])[C:10]([H:50])([H:51])[N:11]([H:49])[C:12](=[O:13])[C-:14]([H:47])[N:15]([H:46])/[C:16](=[N+:17](\[C:18]([H:30])([H:31])[C:19]2=[C:20]([C:21](=[C:22]([C:23](=[C-:24]2)[H:26])[H:27])[H:28])[H:29])/[C:32]([H:43])([H... | [
7.856985092163086,
-2.4723429679870605,
0.06287699937820435,
6.700736045837402,
-1.69679594039917,
0.18439799547195435,
6.297911167144775,
-0.6550220251083374,
-0.7776560187339783,
5.027761936187744,
-0.060958001762628555,
-0.5991659760475159,
4.207550048828125,
-0.4131389856338501,
0.39... | [
-1017629.0625
] | [
53.700767517089844,
-73.78843688964844,
40.443138122558594,
-163.4319305419922,
83.20250701904297,
24.841638565063477,
30.073253631591797,
-75.59654235839844,
32.25990295410156,
15.155017852783203,
28.425363540649414,
-60.8806266784668,
-55.397552490234375,
34.40867614746094,
102.5494461... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-6.042076110839844,
-0.8576899766921997,
0.7004839777946472,
-5.080537796020508,
0.28118500113487244,
0.5494149923324585,
-3.7364890575408936,
0.10686899721622467,
0.8627039790153503,
-2.8408188819885254,
1.144914984703064,
0.705623984336853,
-3.2608931064605713,
2.382124900817871,
0.230... | [
-1018224.875
] | [
0.6177558302879333,
-0.4543105661869049,
-1.295318603515625,
-1.590014100074768,
3.3398709297180176,
-0.18433469533920288,
-0.7211037278175354,
1.2321972846984863,
-0.20073223114013672,
-1.1380300521850586,
-0.06568974256515503,
0.024495504796504974,
-1.4239753484725952,
2.8381831645965576... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
7.52267599105835,
0.257858008146286,
-1.4387999773025513,
6.262228012084961,
0.3765070140361786,
-0.6377000212669373,
6.036287784576416,
1.48026704788208,
0.1748729944229126,
4.864321231842041,
1.6007460355758667,
0.898930013179779,
3.8917009830474854,
0.6135309934616089,
0.8329859972000... | [
-1018225.375
] | [
-0.7743043899536133,
0.8454892039299011,
-1.495671272277832,
-0.0804152712225914,
-0.19455410540103912,
1.0291467905044556,
0.19284652173519135,
-0.9041268825531006,
-1.0707122087478638,
-1.586188554763794,
-1.311805009841919,
0.3768669664859772,
-0.7791875600814819,
-0.8736370205879211,
... |
[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C:42]([N:20]3[C:21]4=[N:22][C:23](=[C:24]([S:25]4)[H:26])[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C:36]([H:37])([H:38])[H:39])[H:34])[... | [
-0.9074720144271851,
-2.380971908569336,
0.8206689953804016,
-0.32998600602149963,
-1.4311670064926147,
1.8616880178451538,
-0.8860530257225037,
-1.5297739505767822,
2.795867919921875,
-0.43490299582481384,
-0.4071060121059418,
1.4970769882202148,
1.1508020162582397,
-1.7058680057525635,
... | [
-1018221.8125
] | [
0.9291690587997437,
4.191764831542969,
2.7310123443603516,
3.2781429290771484,
-4.555634021759033,
-0.4865613579750061,
-0.33736252784729004,
0.9941627383232117,
2.0563440322875977,
0.5396220684051514,
-1.5280157327651978,
4.399240493774414,
-13.578694343566895,
2.2867395877838135,
8.666... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
1.8406139612197876,
4.5156731605529785,
-1.1560349464416504,
2.2428460121154785,
3.3355650901794434,
-0.3243750035762787,
1.4378689527511597,
2.869903087615967,
0.7062370181083679,
1.810304045677185,
1.7704689502716064,
1.4591259956359863,
2.9944090843200684,
1.0962979793548584,
1.189492... | [
-1018228.875
] | [
0.412232905626297,
-0.5673916339874268,
-0.8920848369598389,
0.35549846291542053,
-0.12149922549724579,
-0.7019147276878357,
0.3050192594528198,
0.018064796924591064,
0.15585008263587952,
2.4669501781463623,
-0.16955462098121643,
0.8877898454666138,
1.8172731399536133,
-0.530015766620636,
... |
[H+:49].[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:26]([H:37])([H:38])[c:27]2[c:32]([c:31]([c:30]([n:29][c:28]2[H:36])[H:35])[H:34])[H:33])[C:39]([H:51])([H:52])[C:40]3=[C:41](... | [
-3.980501890182495,
-0.76180499792099,
-1.1646950244903564,
-2.961185932159424,
-1.388056993484497,
-0.7523720264434814,
-2.7008349895477295,
-1.3595050573349,
0.5381500124931335,
-2.0323479175567627,
-2.0646309852600098,
0.8516160249710083,
-3.6511590480804443,
-0.9712439775466919,
1.40... | [
-1017647.875
] | [
40.28507614135742,
-25.96152114868164,
-1.0412564277648926,
-292.15655517578125,
240.75820922851562,
140.98709106445312,
37.49147033691406,
-48.304595947265625,
11.933650970458984,
-5.059180736541748,
9.095901489257812,
4.458760738372803,
-71.71346282958984,
129.7726593017578,
121.296936... |
[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C:42]([N:20]3[C:21]4=[N:22][C:23](=[C:24]([S:25]4)[H:26])[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C:36]([H:37])([H:38])[H:39])[H:34])[... | [
-2.221118927001953,
-2.5864970684051514,
-3.10591197013855,
-0.720553994178772,
-2.418704032897949,
-2.9023940563201904,
-0.23542100191116333,
-2.2419159412384033,
-3.8639628887176514,
-0.3107619881629944,
-3.338965892791748,
-2.481147050857544,
-0.38124701380729675,
-1.2511650323867798,
... | [
-1018221.875
] | [
5.585250377655029,
-0.8337519764900208,
-0.20525376498699188,
-3.015902280807495,
4.309210777282715,
2.858304262161255,
1.8169505596160889,
-0.7658886313438416,
0.07581546902656555,
2.1709952354431152,
-0.1975376307964325,
-1.0480155944824219,
3.327943801879883,
-3.8614115715026855,
-11.... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:48])([c:37]2[c:42]([c:41]([c:40]([c:39]([c:38]2[H:47])[H:46])[H:45])[H:44])[H:43])[N:18]3[C:19]([C:20]([N:14]([C:15]([C:17]3([H:49])[H:50])([H:16])[H:51])[C:12](=[O:13])[C:11]([H:52])([H:53])[S:10][c:4]4[n:5][c:6]([c:7]([c:2]([n:3]4)[C:1]([H:54])([... | [
-3.0373549461364746,
-1.6637239456176758,
2.6259469985961914,
-3.2959749698638916,
-1.6852569580078125,
1.1583189964294434,
-3.4188079833984375,
-0.5080329775810242,
0.565172016620636,
-3.651563882827759,
-0.4849550127983093,
-0.7332959771156311,
-3.7837278842926025,
-1.5368210077285767,
... | [
-1018210.25
] | [
0.24216243624687195,
0.09831167757511139,
1.7624881267547607,
-0.4759233295917511,
-9.682351112365723,
-5.184637069702148,
-4.666873455047607,
0.04702254757285118,
1.1895966529846191,
-0.5583153963088989,
-5.738903045654297,
4.822220802307129,
-1.8846526145935059,
8.166913032531738,
-11.... |
[H+:38].[H+:55].[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])/[C:2](=[C:22](/[H:56])\[N:23]([H:54])/[C:24](=[N+:25](/[C-:26]([H:37])[c:27]2[c:32]([c:31]([c:30]([n:29][c:28]2[H:36])[H:35])[H:34])[H:33])\[C:39]([H:51])([H:52])[c:40]3[c:45]([c:44]([c:43](... | [
1.618203043937683,
2.8486011028289795,
1.2489370107650757,
2.046657085418701,
2.1588521003723145,
0.20690299570560455,
3.272900104522705,
1.731227993965149,
0.011606999672949314,
3.3299551010131836,
0.9508439898490906,
-0.7373510003089905,
4.168245792388916,
1.529623031616211,
0.89822000... | [
-1017718.1875
] | [
62.899173736572266,
-56.09034729003906,
-69.53292083740234,
-144.48809814453125,
80.8897705078125,
106.0361099243164,
-107.84535217285156,
-78.79828643798828,
-195.61419677734375,
-12.350736618041992,
41.158512115478516,
17.402177810668945,
82.16514587402344,
127.49268341064453,
222.4546... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
3.645163059234619,
2.7962470054626465,
1.9991530179977417,
3.271791934967041,
2.3604369163513184,
0.9287139773368835,
3.683089017868042,
1.2096279859542847,
0.3816390037536621,
3.2567200660705566,
0.8987709879875183,
-0.48821601271629333,
4.622037887573242,
0.31541699171066284,
1.0155969... | [
-1018225.5625
] | [
1.8576171398162842,
5.196305751800537,
9.430277824401855,
-8.372459411621094,
6.290956020355225,
-11.078927040100098,
6.272792816162109,
-10.84939193725586,
-4.445179462432861,
-1.904855489730835,
5.23143196105957,
1.4901893138885498,
0.878916323184967,
-2.3185386657714844,
6.62405300140... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
-3.424159049987793,
-1.1959869861602783,
2.4247260093688965,
-2.6004559993743896,
-0.3162969946861267,
2.2752280235290527,
-2.8343520164489746,
0.8618410229682922,
1.6809799671173096,
-2.045380115509033,
1.477942943572998,
1.4996529817581177,
-4.100825786590576,
1.1955629587173462,
1.075... | [
-1018229.1875
] | [
-6.566802978515625,
-8.82692813873291,
1.1644513607025146,
13.991402626037598,
2.6919963359832764,
5.655411720275879,
-4.334096431732178,
10.904191017150879,
-3.8862342834472656,
0.6578128933906555,
-3.7833263874053955,
3.033153533935547,
-4.4602251052856445,
-5.914587020874023,
-2.72141... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-7.860127925872803,
-2.5358099937438965,
1.7702029943466187,
-6.917820930480957,
-1.6400779485702515,
1.0261149406433105,
-7.219523906707764,
-1.174833059310913,
-0.24586300551891327,
-6.3350958824157715,
-0.36021900177001953,
-0.9320639967918396,
-5.131515026092529,
0.014384999871253967,
... | [
-1018225.75
] | [
0.8343911170959473,
-0.934614360332489,
0.15482553839683533,
-1.3830491304397583,
0.8626706004142761,
-2.079752206802368,
-0.8527950644493103,
-2.044961452484131,
2.6058263778686523,
3.612245559692383,
2.701874256134033,
0.5936540365219116,
-1.89297354221344,
1.7834227085113525,
-2.64400... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-6.543478012084961,
-2.2288410663604736,
2.4497759342193604,
-5.831486225128174,
-1.5933300256729126,
1.2948130369186401,
-4.637753009796143,
-0.9078999757766724,
1.4956330060958862,
-3.965183973312378,
-0.3267250061035156,
0.43887099623680115,
-4.473694801330566,
-0.41808098554611206,
-... | [
-1018224.0625
] | [
1.1086632013320923,
-0.8080516457557678,
0.1691395789384842,
-1.895615577697754,
-0.09166514873504639,
-1.9894436597824097,
0.42126530408859253,
0.6438652276992798,
-1.7697347402572632,
-0.8254523873329163,
-0.061219196766614914,
-1.096627116203308,
-2.7343122959136963,
-1.2310055494308472... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:48])([c:37]2[c:42]([c:41]([c:40]([c:39]([c:38]2[H:47])[H:46])[H:45])[H:44])[H:43])[N:18]3[C:19]([C:20]([N:14]([C:15]([C:17]3([H:49])[H:50])([H:16])[H:51])[C:12](=[O:13])[C:11]([H:52])([H:53])[S:10][c:4]4[n:5][c:6]([c:7]([c:2]([n:3]4)[C:1]([H:54])([... | [
-5.738555908203125,
-2.1324710845947266,
-2.966294050216675,
-5.599661827087402,
-1.1694890260696411,
-1.8349790573120117,
-4.579168796539307,
-1.3483870029449463,
-1.010475993156433,
-4.4550251960754395,
-0.49511298537254333,
-0.004757000133395195,
-5.260033130645752,
0.5148860216140747,
... | [
-1018215.125
] | [
-0.4960194528102875,
-0.419811487197876,
-0.7057840824127197,
-6.548854351043701,
6.362198829650879,
0.7571538686752319,
8.224205017089844,
-7.064451694488525,
0.2515268623828888,
-8.590618133544922,
9.221888542175293,
1.7710331678390503,
2.1328983306884766,
1.448610782623291,
4.07924556... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-1.4867750406265259,
-1.9619070291519165,
3.30332088470459,
-1.507280945777893,
-0.6252210140228271,
2.567596912384033,
-2.450330972671509,
-0.30326899886131287,
1.5546519756317139,
-2.672079086303711,
0.8091530203819275,
0.9450640082359314,
-1.8859139680862427,
1.7184669971466064,
1.204... | [
-1017694.1875
] | [
-2.0347883701324463,
-24.409183502197266,
18.740829467773438,
-147.75595092773438,
-171.4816436767578,
-66.09786224365234,
-24.6951847076416,
-190.75100708007812,
34.143646240234375,
-159.7008514404297,
-54.208641052246094,
-130.85914611816406,
197.941650390625,
258.2740783691406,
145.88... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
7.217875003814697,
2.988863945007324,
-0.38293999433517456,
6.474453926086426,
1.691017985343933,
-0.29690098762512207,
7.147312164306641,
0.48246699571609497,
-0.18248499929904938,
6.452545166015625,
-0.7100970149040222,
-0.08416300266981125,
5.065744876861572,
-0.7226589918136597,
-0.1... | [
-1018225.9375
] | [
-0.5568900108337402,
0.4286292493343353,
1.4469447135925293,
0.9684956073760986,
-1.1359241008758545,
-0.6913846731185913,
0.00985298678278923,
2.06642484664917,
-0.6341296434402466,
-3.3519058227539062,
-1.5516101121902466,
-0.21249201893806458,
1.5845485925674438,
-0.6657116413116455,
... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
-1.294173002243042,
-1.4358919858932495,
0.3339810073375702,
-1.655614972114563,
-1.5944730043411255,
-0.8139179944992065,
-2.5625510215759277,
-2.512089967727661,
-1.2044709920883179,
-2.855341911315918,
-2.522394895553589,
-2.1689200401306152,
-3.3690168857574463,
-3.2470240592956543,
... | [
-1018225.75
] | [
0.4859921634197235,
-0.5641792416572571,
6.792849063873291,
7.612055778503418,
4.285192012786865,
-10.141246795654297,
-5.0751800537109375,
-5.716063976287842,
-4.2023091316223145,
2.8645262718200684,
1.5606187582015991,
0.4334128499031067,
-4.833630561828613,
-1.6501624584197998,
2.6593... |
[H+:13].[H:48][c:43]1[c:44]([c:45]([c:40]([c:41]([c:42]1[H:49])[H:50])[C:39]([H:51])([H:52])[N:25]([C:24](=[S:53])[N+:23](=[C:22]([H:55])[H:56])[H:54])[C:26]([H:37])([H:38])[c:27]2[c:32]([c:31]([c:30]([n:29][c:28]2[H:36])[H:35])[H:34])[H:33])[H:46])[H:47].[H:14][C:11]1=[C:10]([C:9](=[C:8]([C:7](=[C-:12]1)[C:6]([H:18])(... | [
1.3261480331420898,
-2.1163859367370605,
1.0539799928665161,
1.9585100412368774,
-1.0626620054244995,
1.2230210304260254,
3.2722690105438232,
-0.7088599801063538,
1.0230439901351929,
3.5187220573425293,
0.10078900307416916,
1.1825929880142212,
4.031981945037842,
-1.9012199640274048,
0.23... | [
-1017730.375
] | [
48.362667083740234,
28.275724411010742,
-11.333905220031738,
-74.14118957519531,
34.38900375366211,
59.8659553527832,
-163.94590759277344,
-319.7933349609375,
-61.06504440307617,
82.09614562988281,
231.8360137939453,
40.394981384277344,
78.44217681884766,
125.83097839355469,
200.70118713... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:48])([c:37]2[c:42]([c:41]([c:40]([c:39]([c:38]2[H:47])[H:46])[H:45])[H:44])[H:43])[N:18]3[C:19]([C:20]([N:14]([C:15]([C:17]3([H:49])[H:50])([H:16])[H:51])[C:12](=[O:13])[C:11]([H:52])([H:53])[S:10][c:4]4[n:5][c:6]([c:7]([c:2]([n:3]4)[C:1]([H:54])([... | [
4.133982181549072,
-2.376620054244995,
3.1428940296173096,
4.445318222045898,
-1.5685969591140747,
1.9271960258483887,
3.7660770416259766,
-0.4427010118961334,
1.758404016494751,
4.043129920959473,
0.27232998609542847,
0.6799970269203186,
4.948770999908447,
-0.003381999908015132,
-0.2405... | [
-1018214.5625
] | [
0.4836999475955963,
-0.6318552494049072,
0.6117318868637085,
6.796951770782471,
-3.12709903717041,
-4.913139820098877,
-8.013838768005371,
3.9245173931121826,
5.931028366088867,
6.893868923187256,
-2.2382254600524902,
-6.810191631317139,
1.1763155460357666,
5.468595027923584,
-2.78862881... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-4.841508865356445,
-2.3301870822906494,
0.642611026763916,
-3.8179049491882324,
-1.6545649766921997,
-0.2209399938583374,
-2.62726092338562,
-2.2985599040985107,
-0.5350490212440491,
-1.699700951576233,
-1.7118760347366333,
-1.37596595287323,
-1.9464839696884155,
-0.4601860046386719,
-1... | [
-1018228.1875
] | [
0.6201713681221008,
-0.08514076471328735,
-1.6730678081512451,
-0.050517160445451736,
0.1321241855621338,
-0.5557646751403809,
-1.7830277681350708,
0.7916303873062134,
0.40991106629371643,
-0.7966488003730774,
1.2415320873260498,
-2.147484064102173,
-0.5598296523094177,
0.3462727963924408,... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:48])([c:37]2[c:42]([c:41]([c:40]([c:39]([c:38]2[H:47])[H:46])[H:45])[H:44])[H:43])[N:18]3[C:19]([C:20]([N:14]([C:15]([C:17]3([H:49])[H:50])([H:16])[H:51])[C:12](=[O:13])[C:11]([H:52])([H:53])[S:10][c:4]4[n:5][c:6]([c:7]([c:2]([n:3]4)[C:1]([H:54])([... | [
2.3692500591278076,
4.3078532218933105,
1.5338259935379028,
2.6983909606933594,
3.2159640789031982,
0.5729439854621887,
2.6850709915161133,
1.9776029586791992,
1.0362859964370728,
2.9780290126800537,
1.0007660388946533,
0.18919500708580017,
3.26931095123291,
1.1423590183258057,
-1.097949... | [
-1018216.6875
] | [
-0.2600778341293335,
0.945864200592041,
0.4761604964733124,
1.9448449611663818,
2.6382501125335693,
-9.213468551635742,
-2.563762903213501,
-4.017035007476807,
10.715113639831543,
2.754591226577759,
0.44244879484176636,
-13.053947448730469,
2.404129981994629,
-3.0026137828826904,
1.48043... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
1.307502031326294,
1.3762489557266235,
-0.47483599185943604,
1.967028021812439,
0.40520599484443665,
-0.15396499633789062,
3.108880043029785,
0.46610400080680847,
0.5487920045852661,
3.6335229873657227,
-0.3793410062789917,
0.7121269702911377,
3.74222993850708,
1.7136789560317993,
0.9101... | [
-1018222.875
] | [
-3.7258782386779785,
10.003876686096191,
-3.068277597427368,
-0.4433073401451111,
-14.159163475036621,
0.3387594223022461,
5.721209526062012,
-1.045833706855774,
4.24188232421875,
-3.3269524574279785,
-1.0499769449234009,
-1.0057553052902222,
0.49625900387763977,
7.02017068862915,
-3.471... |
[H+:42].[H+:56].[H:22][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:23])[H:24])[C:13]([H:25])([H:26])[N:12]([C:11](=[S:40])[N:10]([H:41])/[C:9](=[C:7](/[N:6]([H:44])[C:5](=[C:45]2[C:50](=[C:49]([C-:48]([C:47](=[C:46]2[H:55])[H:54])[H:53])[H:52])[H:51])[C:1]([H:2])([H:3])[H:4])\[O-:8])/[H:43])[C:27]([H:38])([H:39])[c:28]... | [
-5.303764820098877,
-0.09000600129365921,
-1.2971420288085938,
-5.7200469970703125,
0.8265910148620605,
-1.6181080341339111,
-5.927501201629639,
-0.7559069991111755,
-1.1376490592956543,
-4.765669822692871,
-0.454475998878479,
-2.2958860397338867,
-4.357040882110596,
-0.04129499942064285,
... | [
-1017672.375
] | [
42.69114685058594,
62.01997375488281,
-211.13645935058594,
-13.316304206848145,
23.84585189819336,
2.6294455528259277,
-147.64151000976562,
-141.36550903320312,
33.569427490234375,
-21.380081176757812,
11.485376358032227,
31.15927505493164,
77.95427703857422,
146.5294189453125,
264.24948... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-1.9529399871826172,
-4.511818885803223,
0.9209210276603699,
-2.315540075302124,
-3.293778896331787,
0.1268630027770996,
-1.4761580228805542,
-2.799531936645508,
-0.8623679876327515,
-1.8129940032958984,
-1.6654000282287598,
-1.579656958580017,
-2.994168996810913,
-0.98444002866745,
-1.3... | [
-1018230.125
] | [
-0.4446556270122528,
0.42753472924232483,
0.8994203805923462,
-0.5107426047325134,
0.15265430510044098,
0.7433745861053467,
-0.2754306495189667,
0.00898022297769785,
-0.22687247395515442,
-2.3005497455596924,
0.23432061076164246,
-0.9178147912025452,
-1.912832498550415,
0.5765912532806396,... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
-2.4053990840911865,
-3.121835947036743,
-0.8241699934005737,
-2.0034749507904053,
-2.679295063018799,
0.23293399810791016,
-2.70113205909729,
-1.8622610569000244,
1.0388649702072144,
-2.214294910430908,
-1.4353079795837402,
1.8213039636611938,
-3.944063901901245,
-1.2503670454025269,
0.... | [
-1018222.4375
] | [
-1.766007661819458,
-3.105942726135254,
-9.708380699157715,
10.79813289642334,
-4.137344837188721,
9.431034088134766,
-7.041697025299072,
3.104947805404663,
8.411649703979492,
1.9777467250823975,
-4.070579528808594,
-3.8218276500701904,
0.20610755681991577,
1.931722640991211,
-4.61539697... |
[H+:38].[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C:42]([N:20]3[C:21]4=[S+:25][C:24](=[C:23]([N-:22]4)[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C-:36]([H:37])[H:39])[H:34])[H:33... | [
-2.0247089862823486,
-3.833220958709717,
-1.7383379936218262,
-0.44246798753738403,
-3.495548963546753,
-1.926980972290039,
-0.056453999131917953,
-3.680450916290283,
-2.933089017868042,
0.014955000020563602,
-4.080586910247803,
-1.19651198387146,
-0.3043760061264038,
-2.1668241024017334,
... | [
-1017785.875
] | [
81.3408203125,
56.03293991088867,
23.04665756225586,
-104.3815689086914,
-119.5811996459961,
-53.2747917175293,
-6.008731842041016,
-29.00124740600586,
-3.0310118198394775,
32.96953582763672,
-13.312651634216309,
25.673931121826172,
49.400108337402344,
253.64553833007812,
103.13085174560... |
[H:53][c:48]1[c:49]([c:50]([c:45]([c:46]([c:47]1[H:54])[H:55])[C@@:5]([H:56])([C:1]([H:2])([H:3])[H:4])[N:6]([H:44])[C:7](=[O:8])[C:9]([H:42])([H:43])[N:10]([H:41])[C:11](=[S:40])[N:12]([C:13]([H:25])([H:26])[c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:24])[H:23])[H:22])[H:21])[H:20])[C:27]([H:38])([H:39])[c:28]3[c:33]... | [
5.257896900177002,
2.1468470096588135,
1.464432954788208,
4.597391128540039,
2.68754506111145,
2.137830972671509,
5.5438032150268555,
2.8063011169433594,
0.6482179760932922,
6.155250072479248,
1.8607310056686401,
2.0063750743865967,
4.557247161865234,
0.8967419862747192,
0.92970502376556... | [
-1018225.375
] | [
-3.9319512844085693,
-5.197439193725586,
1.51804780960083,
-1.1238274574279785,
1.5687357187271118,
1.211341142654419,
1.364303708076477,
2.1456375122070312,
-1.9184212684631348,
2.7572104930877686,
0.45295044779777527,
0.638251543045044,
2.8331518173217773,
1.094866156578064,
3.80520009... |
[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C:42]([N:20]3[C:21]4=[N:22][C:23](=[C:24]([S:25]4)[H:26])[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C:36]([H:37])([H:38])[H:39])[H:34])[... | [
-0.3513999879360199,
-3.506448984146118,
-3.061959981918335,
-0.19587600231170654,
-2.4497931003570557,
-1.9767049551010132,
-0.7673979997634888,
-1.5546070337295532,
-2.2293479442596436,
0.8517270088195801,
-2.160715103149414,
-1.8869179487228394,
-0.6758379936218262,
-2.967418909072876,
... | [
-1018216.9375
] | [
1.9780443906784058,
3.9821245670318604,
3.8805720806121826,
-4.1220703125,
-5.962369918823242,
0.6759487986564636,
2.055398941040039,
1.1011641025543213,
0.8286458253860474,
0.19161801040172577,
2.736790657043457,
0.47613561153411865,
2.5133168697357178,
-0.0907425805926323,
-12.19445800... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-8.38550853729248,
-2.2224700450897217,
0.537572979927063,
-7.262631893157959,
-1.3501100540161133,
0.06461600214242935,
-6.929966926574707,
-0.18442900478839874,
0.7442589998245239,
-5.883356094360352,
0.609853982925415,
0.31692400574684143,
-5.14169979095459,
0.2566710114479065,
-0.803... | [
-1018223.3125
] | [
1.2927489280700684,
-1.1079671382904053,
0.8935434222221375,
0.048833295702934265,
-0.4751810133457184,
-1.9775652885437012,
0.7780895233154297,
0.06559132039546967,
-0.444793164730072,
0.2717202305793762,
-0.4793539345264435,
-1.027280330657959,
0.35056307911872864,
0.12441041320562363,
... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C-:2]=[O:1])[H:13])[H:14].[H:48][c:43]1[c:44]([c:45]([c:40]([c:41]([c:42]1[H:49])[H:50])[C:39]([H:51])([H:52])[N:25]([C:24](=[S:53])[N+:23](=[C:22]([H:55])[H:56])[H:54])[C:26]([H:37])([H:38])[c:27]2[c:32]([... | [
-0.6486700177192688,
-3.5249109268188477,
-0.264490008354187,
0.060173001140356064,
-2.876120090484619,
0.4700179994106293,
1.2010890245437622,
-2.109010934829712,
0.18936899304389954,
1.5294239521026611,
-1.6713509559631348,
0.9117289781570435,
1.6371959447860718,
-2.3075640201568604,
-... | [
-1017789.1875
] | [
26.801210403442383,
-3.310275077819824,
-12.875228881835938,
-44.801551818847656,
46.047969818115234,
60.548274993896484,
-163.0539093017578,
-177.36993408203125,
-114.76112365722656,
69.44584655761719,
81.755126953125,
106.08692932128906,
-99.65415954589844,
183.18495178222656,
64.41619... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
8.000149726867676,
1.074828028678894,
-0.881026029586792,
6.778919219970703,
0.5299800038337708,
-0.20549699664115906,
5.536046028137207,
1.1217809915542603,
-0.4005900025367737,
4.412251949310303,
0.6386330127716064,
0.2414419949054718,
4.50518798828125,
-0.45316898822784424,
1.09681701... | [
-1018225.375
] | [
0.31023332476615906,
1.2268896102905273,
1.4726308584213257,
0.377088725566864,
-2.0478501319885254,
0.2414746731519699,
-0.12557607889175415,
-1.0278186798095703,
0.5143344402313232,
0.29332587122917175,
0.15130245685577393,
0.7838549613952637,
0.3059868812561035,
-0.9922915101051331,
3... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
6.082052230834961,
2.399807929992676,
0.6954169869422913,
5.1035308837890625,
1.4532469511032104,
0.06897000223398209,
4.592438220977783,
0.37641099095344543,
0.7820360064506531,
3.708204984664917,
-0.5083780288696289,
0.19450700283050537,
3.305574893951416,
-0.33545801043510437,
-1.1227... | [
-1018228.625
] | [
1.4029887914657593,
-0.8479296565055847,
-0.8981147408485413,
-0.8131056427955627,
1.0210216045379639,
-0.45921632647514343,
0.512843906879425,
0.04099502041935921,
-1.5085564851760864,
0.37679818272590637,
-1.2531508207321167,
-2.539670467376709,
0.6170147061347961,
0.05110888555645943,
... |
[H+:49].[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C-:42]([N:20]3[C:21]4=[S+:25][C:24](=[C:23]([N-:22]4)[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C:36]([H:37])([H:38])[H:39])[H:3... | [
-2.062488079071045,
-0.3963629901409149,
-3.4535880088806152,
-1.074444055557251,
0.25048500299453735,
-2.4915359020233154,
-0.22349099814891815,
0.8426579833030701,
-2.9975669384002686,
-0.7662249803543091,
-0.5305200219154358,
-1.8456909656524658,
-1.9924230575561523,
1.1016449928283691,... | [
-1017741.6875
] | [
34.714141845703125,
-51.60588836669922,
-31.060800552368164,
-6.245264053344727,
-12.153032302856445,
-46.5580940246582,
-31.228757858276367,
-31.596954345703125,
18.877002716064453,
24.367721557617188,
-10.073901176452637,
17.014556884765625,
243.16079711914062,
242.54632568359375,
-0.6... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
0.5982930064201355,
3.4441370964050293,
-1.8549519777297974,
1.0049779415130615,
2.7921619415283203,
-0.9147409796714783,
1.5313849449157715,
1.5627080202102661,
-1.0046789646148682,
1.8716039657592773,
1.1053119897842407,
-0.1639149934053421,
1.6828559637069702,
0.8319740295410156,
-2.2... | [
-1018228
] | [
-3.53474760055542,
6.684837341308594,
-6.594809532165527,
-0.44224366545677185,
3.6870057582855225,
13.59351634979248,
8.092398643493652,
-10.702372550964355,
-2.7892420291900635,
-2.9445085525512695,
4.2883687019348145,
2.057117223739624,
-0.35347309708595276,
2.4750208854675293,
-7.026... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
-3.4579739570617676,
-0.03394300118088722,
1.61524498462677,
-3.6351559162139893,
-0.9573519825935364,
0.8462780117988586,
-4.771975994110107,
-1.160372018814087,
0.15191200375556946,
-4.788904190063477,
-1.9001929759979248,
-0.533266007900238,
-5.772524833679199,
-0.12517499923706055,
0... | [
-1018226.5625
] | [
-0.32826846837997437,
6.433518886566162,
4.78605318069458,
8.087780952453613,
-12.340287208557129,
1.609035849571228,
-7.502983570098877,
-4.209438323974609,
-4.006410121917725,
3.1976637840270996,
0.5458974838256836,
1.8882776498794556,
-3.454922914505005,
3.804929733276367,
-1.62522816... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-1.7803590297698975,
-4.475551128387451,
0.6176369786262512,
-2.379633903503418,
-3.147481918334961,
0.27135300636291504,
-2.892667055130005,
-2.8894999027252197,
-0.9915540218353271,
-3.4633049964904785,
-1.6635979413986206,
-1.292404055595398,
-3.5489330291748047,
-0.6707090139389038,
... | [
-1018228.25
] | [
-0.22985243797302246,
0.5058416128158569,
1.3569539785385132,
-1.8370680809020996,
-1.3504035472869873,
-2.238765001296997,
1.6916756629943848,
-2.6984827518463135,
2.6369872093200684,
-1.8180272579193115,
4.035056114196777,
1.8048350811004639,
-1.5591317415237427,
0.0006723605329170823,
... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
8.731244087219238,
1.1139119863510132,
-1.128121018409729,
7.4881391525268555,
0.5840259790420532,
-0.48175400495529175,
6.343801975250244,
0.35985898971557617,
-1.2409189939498901,
5.195550918579102,
-0.13915500044822693,
-0.6596019864082336,
5.160058975219727,
-0.4264250099658966,
0.70... | [
-1018226.6875
] | [
0.057448286563158035,
-0.8669679760932922,
-0.874464750289917,
0.5105635523796082,
0.06246786564588547,
2.709120750427246,
-1.177562952041626,
-0.5372540354728699,
1.0859583616256714,
0.9182997941970825,
-0.3285245895385742,
0.29693907499313354,
1.1088992357254028,
-1.2472466230392456,
3... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
-1.4125499725341797,
-1.7332919836044312,
-0.3522059917449951,
-1.7600090503692627,
-0.7265560030937195,
0.050919998437166214,
-2.9411230087280273,
-0.5520079731941223,
0.6555590033531189,
-3.3865339756011963,
0.22577999532222748,
0.9540259838104248,
-4.019779205322266,
-1.9131669998168945... | [
-1017784.9375
] | [
86.13919830322266,
-132.9650115966797,
-73.07588958740234,
-130.13279724121094,
177.30360412597656,
94.26483154296875,
-81.21902465820312,
-187.76271057128906,
-25.39084815979004,
-25.5269718170166,
72.13943481445312,
20.155208587646484,
-193.3908233642578,
377.9937438964844,
107.5632476... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:48])([c:37]2[c:42]([c:41]([c:40]([c:39]([c:38]2[H:47])[H:46])[H:45])[H:44])[H:43])[N:18]3[C:19]([C:20]([N:14]([C:15]([C:17]3([H:49])[H:50])([H:16])[H:51])[C:12](=[O:13])[C:11]([H:52])([H:53])[S:10][c:4]4[n:5][c:6]([c:7]([c:2]([n:3]4)[C:1]([H:54])([... | [
7.5143961906433105,
1.2489030361175537,
-0.3071570098400116,
6.552270889282227,
0.1656399965286255,
0.05061500146985054,
5.2626471519470215,
0.4739690124988556,
0.03064100071787834,
4.40225887298584,
-0.484252005815506,
0.33874601125717163,
4.6975507736206055,
-1.7291450500488281,
0.6839... | [
-1018214.375
] | [
1.4011945724487305,
-0.018929261714220047,
-0.11490605771541595,
4.213788986206055,
-8.213616371154785,
2.3576269149780273,
0.03052540495991707,
4.746227264404297,
-0.7457901239395142,
6.321169853210449,
2.9532790184020996,
-0.5026410818099976,
-12.172342300415039,
-3.773428440093994,
1.... |
[H:53][c:48]1[c:49]([c:50]([c:45]([c:46]([c:47]1[H:54])[H:55])[C@@:5]([H:56])([C:1]([H:2])([H:3])[H:4])[N:6]([H:44])[C:7](=[O:8])[C:9]([H:42])([H:43])[N:10]([H:41])[C:11](=[S:40])[N:12]([C:13]([H:25])([H:26])[c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:24])[H:23])[H:22])[H:21])[H:20])[C:27]([H:38])([H:39])[c:28]3[c:33]... | [
-5.231780052185059,
1.4611459970474243,
-1.7638490200042725,
-4.553670883178711,
1.801535964012146,
-2.705465078353882,
-5.442433834075928,
2.4110639095306396,
-1.2902719974517822,
-6.111281871795654,
0.909991979598999,
-2.2359139919281006,
-4.411204814910889,
0.33270400762557983,
-1.151... | [
-1017644.0625
] | [
33.708099365234375,
-37.62950897216797,
-152.85842895507812,
-39.43675231933594,
-10.86866283416748,
38.74851608276367,
-2.71335768699646,
-13.204082489013672,
22.300756454467773,
13.793814659118652,
33.149837493896484,
15.11674976348877,
-512.749755859375,
884.0878295898438,
509.2715454... |
[H+:56].[H:22][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:23])[H:24])[C:13]([H:25])([H:26])[N+:12](=[C:27]([H:38])[H:39])[C:11](=[S:40])[N:10]([H:41])[C:9]([H:42])([H:43])[C:7](=[O:8])[N:6]([H:44])[C:5](=[C:45]2[C:50](=[C:49]([C-:48]([C:47](=[C:46]2[H:55])[H:54])[H:53])[H:52])[H:51])[C:1]([H:2])([H:3])[H:4])[H:20])[H:... | [
-5.146448135375977,
-2.5184988975524902,
1.147251009941101,
-4.342835903167725,
-3.1718649864196777,
1.5846309661865234,
-5.326670169830322,
-2.910144090652466,
0.10437099635601044,
-6.030846118927002,
-2.425266981124878,
1.6479649543762207,
-4.5348381996154785,
-1.3329590559005737,
0.63... | [
-1017634.25
] | [
54.185245513916016,
-72.1009521484375,
-76.90287017822266,
-26.406679153442383,
10.367947578430176,
-0.9949133396148682,
-16.858837127685547,
-29.85639762878418,
21.05006217956543,
-47.6884651184082,
5.652096271514893,
33.52056121826172,
-139.36888122558594,
204.88282775878906,
222.53323... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-4.8385910987854,
-1.3973950147628784,
-0.3455600142478943,
-4.092370986938477,
-0.11491599678993225,
-0.1364309936761856,
-3.749756097793579,
0.317562997341156,
1.1368739604949951,
-3.0637691020965576,
1.5060850381851196,
1.3204339742660522,
-2.7213799953460693,
2.2979729175567627,
0.23... | [
-1018226.625
] | [
-0.7050595283508301,
0.7349896430969238,
-0.04649367183446884,
-0.3072296380996704,
0.5948433876037598,
1.0480618476867676,
-1.7665057182312012,
-0.23872356116771698,
-1.121066927909851,
0.2359558492898941,
2.5967559814453125,
-0.9024335145950317,
-0.4694843292236328,
2.2977535724639893,
... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-5.244949817657471,
-3.1372580528259277,
1.4583200216293335,
-4.739096164703369,
-1.835340976715088,
0.9148859977722168,
-5.230362892150879,
-1.3268569707870483,
-0.2807370126247406,
-4.777356147766113,
-0.11923400312662125,
-0.7784249782562256,
-3.8278250694274902,
0.6193649768829346,
-... | [
-1018226.9375
] | [
-1.3808494806289673,
1.164420485496521,
0.4526575207710266,
-0.2556796073913574,
0.4212024509906769,
-0.342717707157135,
-0.4217633306980133,
-0.8114715814590454,
2.212271213531494,
0.4418404698371887,
2.7469756603240967,
2.1280601024627686,
-0.13882407546043396,
-0.42893755435943604,
-0... |
[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C:42]([N:20]3[C:21]4=[N:22][C:23](=[C:24]([S:25]4)[H:26])[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C:36]([H:37])([H:38])[H:39])[H:34])[... | [
1.565282940864563,
2.009247064590454,
2.5799450874328613,
0.5620489716529846,
1.6776939630508423,
1.4849849939346313,
0.7018679976463318,
0.6514859795570374,
1.1394309997558594,
0.7174339890480042,
2.3385069370269775,
0.6296659708023071,
-0.8788769841194153,
1.8328369855880737,
1.9779139... | [
-1018219.875
] | [
-3.481097459793091,
0.26408353447914124,
-5.07557487487793,
-0.6381247043609619,
0.933237612247467,
6.0154948234558105,
-1.6554796695709229,
3.2145071029663086,
-0.2326485961675644,
-0.8792709112167358,
-0.4543425738811493,
-1.8034452199935913,
14.002341270446777,
0.1296410709619522,
1.1... |
[H+:22].[H+:37].[H+:56].[H:53][C-:48]1[C:49](=[C:50]([C:45](=[C:5]([C:1]([H:2])([H:3])[H:4])[N:6]([H:44])[C:7](=[O:8])[C:9]([H:42])([H:43])[N:10]([H:41])[C:11](=[S:40])[N:12]([C:27]([H:38])([H:39])[C:28]2=[C-:29][N:30]=[C:31]([C:32](=[C:33]2[H:34])[H:35])[H:36])[C:13]([H:25])([H:26])[C:14]3=[C:15]([C:16](=[C-:17][C:18]... | [
3.6936120986938477,
1.2689969539642334,
-1.6111830472946167,
4.806035041809082,
1.334812045097351,
-1.3051400184631348,
3.791214942932129,
1.7458610534667969,
-2.7393150329589844,
3.414639949798584,
0.1859630048274994,
-1.7360600233078003,
2.7073729038238525,
1.886404037475586,
-0.969784... | [
-1017671.1875
] | [
137.4447784423828,
-75.15718841552734,
-176.18191528320312,
-51.085365295410156,
0.7015222311019897,
8.554150581359863,
-8.932971000671387,
-31.531898498535156,
55.059688568115234,
14.016654968261719,
13.726268768310547,
-1.8689547777175903,
-126.84371185302734,
228.4765625,
221.11869812... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-5.506321907043457,
-2.7409250736236572,
2.788865089416504,
-5.177072048187256,
-1.660917043685913,
1.803926944732666,
-3.8563709259033203,
-1.2755320072174072,
1.600458025932312,
-3.5394880771636963,
-0.2903980016708374,
0.6874520182609558,
-4.536600112915039,
0.33233800530433655,
-0.05... | [
-1018228.25
] | [
0.7419207692146301,
-0.8701626062393188,
-0.8385640382766724,
-2.1345467567443848,
0.8548370599746704,
-0.14831538498401642,
-0.9943263530731201,
1.2488983869552612,
-1.0248339176177979,
0.04799491912126541,
1.16189706325531,
0.27542591094970703,
-2.8336853981018066,
0.30352985858917236,
... |
[H+:17].[H+:38].[H+:49].[H:36][C-:28]1/[C:27](=[C:26](\[H:37])/[N:25]([C:24](=[S:53])[N:23]([H:54])[C:22]([H:55])([H:56])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:20])([H:21])[C:6]([H:18])([H:19])[C:7]2=[C-:8][C:9](=[C:10]([C:11](=[C:12]2[H:13])[H:14])[H:15])[H:16])[C:39]([H:51])([H:52])[C:40]3=[C:41]([C-:42]=[C:43]([C:44](=[C... | [
-4.528071880340576,
-0.37912899255752563,
-1.9487680196762085,
-3.6277170181274414,
-1.0724999904632568,
-1.4275569915771484,
-3.783350944519043,
-1.4013880491256714,
-0.19127300381660461,
-3.113248109817505,
-2.014725923538208,
0.25310298800468445,
-4.9868268966674805,
-1.1999130249023438... | [
-1017662.4375
] | [
18.739013671875,
-8.897504806518555,
-21.29893684387207,
-391.4255065917969,
159.94146728515625,
101.11467742919922,
-47.129817962646484,
-60.86760711669922,
98.42233276367188,
2.2992560863494873,
1.803382396697998,
-1.1000078916549683,
-3.331003427505493,
152.488525390625,
63.6520500183... |
[H+:27].[H+:41].[H+:42].[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:54])([H:55])[H:56])[H:53])[H:52])[C:10]([H:50])([H:51])[N:11]([H:49])[C:12](=[O:13])[C:14]([H:47])([H:48])[N:15]([H:46])/[C:16](=[N+:17](\[C:32]([H:43])([H:44])[C:33]2=[C-:34][N:35]=[C-:36][C:37](=[C:38]2[H:39])[H:40])/[C:18]([H:30])([H:31])[C:19... | [
-7.975403785705566,
-2.3858399391174316,
-1.7422159910202026,
-7.0081071853637695,
-1.4834680557250977,
-1.0154119729995728,
-5.719453811645508,
-1.7737330198287964,
-0.6694049835205078,
-5.026022911071777,
-1.0716780424118042,
0.09916500002145767,
-5.521824836730957,
0.024582000449299812,... | [
-1017646.375
] | [
-11.138992309570312,
-5.59409761428833,
125.8956527709961,
-98.9140853881836,
20.49114418029785,
34.534019470214844,
-102.44831848144531,
-199.66673278808594,
-153.02755737304688,
133.09327697753906,
-34.53164291381836,
38.14773178100586,
-69.6138916015625,
298.61712646484375,
157.701004... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-6.37638521194458,
-1.3267459869384766,
0.8522629737854004,
-5.467214107513428,
-0.27462899684906006,
0.2947559952735901,
-5.970105171203613,
0.9111999869346619,
-0.22161799669265747,
-5.123392105102539,
1.8765469789505005,
-0.7387949824333191,
-3.7529919147491455,
1.6692930459976196,
-0... | [
-1018226.5625
] | [
0.28161707520484924,
-0.8264496922492981,
-0.9449285864830017,
-1.584801197052002,
1.5759763717651367,
-0.26170238852500916,
-0.7279387712478638,
-2.5868141651153564,
1.1944514513015747,
3.9754116535186768,
0.6598785519599915,
-1.655529499053955,
-2.0372488498687744,
2.0279247760772705,
... |
[H:46][c:41]1[c:42]([c:43]([c:38]([c:39]([c:40]1[H:47])[H:48])[N:37]2[C:35](=[O:36])[C:3](=[C:2]([N:49]2[C:50]([H:51])([H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[N:4]([H:34])[C:5](=[S:6])[C:7](=[C:8]3[C:16]([c:15]4[c:14]([c:13]([c:12]([c:11]([c:10]4[N:9]3[C:29]([H:30])([H:31])[H:32])[H:28])[H:27])[H:26])[H:25])([C:17](... | [
-2.432900905609131,
-3.5150339603424072,
0.6275749802589417,
-2.275937080383301,
-2.049799919128418,
0.39959800243377686,
-1.2218140363693237,
-1.0732359886169434,
0.35639700293540955,
0.05890600010752678,
-1.3345860242843628,
0.37234899401664734,
0.8500030040740967,
-2.3210809230804443,
... | [
-1017626.875
] | [
-17.311880111694336,
28.17599105834961,
48.2419548034668,
-70.6318588256836,
83.17035675048828,
-6.065804481506348,
-168.8902130126953,
-98.850830078125,
-5.288729667663574,
-8.603006362915039,
-114.96183013916016,
-77.04471588134766,
-0.3899145722389221,
136.6806640625,
129.938873291015... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
8.76470947265625,
1.1127630472183228,
-1.313338041305542,
7.500913143157959,
0.7292109727859497,
-0.6054080128669739,
6.852085113525391,
1.624276041984558,
0.2341099977493286,
5.697082042694092,
1.2597110271453857,
0.9034039974212646,
5.169916152954102,
-0.0139979999512434,
0.75364100933... | [
-1018223.125
] | [
0.8805361390113831,
-0.8670011758804321,
1.3422439098358154,
-0.8668351769447327,
1.987661361694336,
0.32959064841270447,
2.037656784057617,
-0.4125756025314331,
-2.201181411743164,
-1.5919979810714722,
-3.460167646408081,
1.3300714492797852,
-0.27564409375190735,
1.3812111616134644,
3.2... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
-9.101161003112793,
-0.11751200258731842,
-1.2526949644088745,
-7.810110092163086,
0.14349600672721863,
-0.5392540097236633,
-6.638864040374756,
0.34764501452445984,
-1.2623800039291382,
-5.443994045257568,
0.5978059768676758,
-0.618116021156311,
-5.3875532150268555,
0.6485009789466858,
... | [
-1018225.125
] | [
0.15880396962165833,
0.6285444498062134,
-0.7662621140480042,
-0.5880818367004395,
-0.29510578513145447,
2.7020628452301025,
1.298996925354004,
0.20590952038764954,
1.1475474834442139,
-0.8643165230751038,
0.2578188478946686,
0.3702607750892639,
-1.1014474630355835,
0.5018228888511658,
3... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
-0.2695449888706207,
-3.1664350032806396,
1.9577620029449463,
-0.720408022403717,
-2.8371779918670654,
0.8418170213699341,
-1.6525919437408447,
-1.7795170545578003,
0.7493939995765686,
-2.150247097015381,
-1.6385550498962402,
-0.14308500289916992,
-2.1901819705963135,
-1.2841370105743408,
... | [
-1017712
] | [
-1.4616928100585938,
3.1353297233581543,
-65.42364501953125,
-103.99635314941406,
119.22421264648438,
226.68731689453125,
37.488807678222656,
-97.05778503417969,
-137.45423889160156,
17.22739028930664,
-5.972963809967041,
7.6955790519714355,
-98.6442642211914,
166.58642578125,
239.664535... |
[H+:13].[H+:46].[H:34][c:31]1[c:32]([c:27]([c:28]([n:29][c:30]1[H:35])[H:36])[C:26]([H:37])([H:38])[N:25]([C:24](=[S:53])[N+:23](=[C:22]([H:55])[H:56])[H:54])[C:39]([H:51])([H:52])[C:40]2=[C:41]([C:42](=[C:43]([C:44](=[C-:45]2)[H:47])[H:48])[H:49])[H:50])[H:33].[H:14][C:11]1=[C-:12][C:7](=[C:8]([C:9](=[C:10]1[H:15])[H:... | [
0.0058559998869895935,
-2.558068037033081,
-2.2302238941192627,
-0.05082499980926514,
-2.6088359355926514,
-1.1157779693603516,
0.7715139985084534,
-1.9427119493484497,
-0.23789599537849426,
0.4316360056400299,
-2.135345935821533,
0.7474349737167358,
1.7824980020523071,
-1.39956796169281,
... | [
-1017548.8125
] | [
22.415855407714844,
-4.692122936248779,
-225.7587432861328,
-97.37527465820312,
4.8675737380981445,
239.8520050048828,
-247.0133514404297,
-191.2660675048828,
65.19436645507812,
31.359302520751953,
21.57730484008789,
-30.92863655090332,
43.20455551147461,
219.64511108398438,
571.79321289... |
[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:22]2=[N:23][C:19](=[N:20][N:21]2[H:35])[S:18][C:15]([H:16])([H:17])[C:2](=[O:1])[N:3]([H:14])[c:4]3[c:9]([c:8]([c:7]([c:6]([n:5]3)[H:13])[Br:12])[H:11])[Br:10])[H:30])[H:31] | [
1.195044994354248,
0.5028430223464966,
-2.60882306098938,
0.39073601365089417,
-0.11730699986219406,
-1.9661970138549805,
-0.6891319751739502,
0.5652719736099243,
-1.4243910312652588,
-1.8047380447387695,
0.13145099580287933,
-0.764959990978241,
-2.032958984375,
-1.168753981590271,
-0.64... | [
-4062172
] | [
1.973941445350647,
2.0681488513946533,
-4.421886444091797,
-7.353938102722168,
0.5932757258415222,
0.9458333849906921,
2.3296782970428467,
18.634429931640625,
-4.193619251251221,
-14.928712844848633,
-0.7792788743972778,
8.881458282470703,
6.412512302398682,
3.800400972366333,
-7.0780687... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:48])([c:37]2[c:42]([c:41]([c:40]([c:39]([c:38]2[H:47])[H:46])[H:45])[H:44])[H:43])[N:18]3[C:19]([C:20]([N:14]([C:15]([C:17]3([H:49])[H:50])([H:16])[H:51])[C:12](=[O:13])[C:11]([H:52])([H:53])[S:10][c:4]4[n:5][c:6]([c:7]([c:2]([n:3]4)[C:1]([H:54])([... | [
-5.34702205657959,
-2.299623966217041,
2.971263885498047,
-5.303174018859863,
-1.2786389589309692,
1.883829951286316,
-4.371129035949707,
-1.425057053565979,
0.9545260071754456,
-4.333253860473633,
-0.52149498462677,
-0.013371000066399574,
-5.145312786102295,
0.5102729797363281,
-0.16155... | [
-1018215.125
] | [
-0.4745442271232605,
-0.41884148120880127,
0.6931100487709045,
-6.410556793212891,
6.376332759857178,
0.24746187031269073,
7.965178966522217,
-7.148316383361816,
-1.3517043590545654,
-8.146775245666504,
9.046069145202637,
-0.46017563343048096,
1.7540925741195679,
1.8198214769363403,
-4.6... |
[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:22]2=[N:23][C:19](=[N:20][N:21]2[H:35])[S:18][C:15]([H:16])([H:17])[C:2](=[O:1])[N:3]([H:14])[c:4]3[c:9]([c:8]([c:7]([c:6]([n:5]3)[H:13])[Br:12])[H:11])[Br:10])[H:30])[H:31] | [
-2.705677032470703,
-0.17017999291419983,
2.559828042984009,
-2.8001201152801514,
0.5469650030136108,
1.605883002281189,
-1.7205619812011719,
1.174834966659546,
1.0025399923324585,
-0.4166159927845001,
0.7507389783859253,
1.0623060464859009,
-0.12182900309562683,
-0.34405699372291565,
1.... | [
-4062171.25
] | [
-6.538699150085449,
-3.471727132797241,
5.112843990325928,
5.163578033447266,
11.173117637634277,
-0.9657990336418152,
-3.3337342739105225,
16.396093368530273,
4.884928226470947,
14.167118072509766,
1.537634015083313,
-1.6081547737121582,
-11.986072540283203,
-0.37752747535705566,
1.1544... |
[H+:38].[H+:56].[H:22][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:23])[H:24])[C-:13]([H:25])[H:26])[H:20])[H:21].[H:53][c:48]1[c:49]([c:50]([c:45]([c:46]([c:47]1[H:54])[H:55])/[C:5](=[N+:6](\[H:44])/[C:7](=[O:8])[C:9]([H:42])([H:43])[N:10]([H:41])/[C:11](=[N:12]/[C:27](=[C:28]/2\[C-:33]([C:32](=[C:31]([N:30]=[C:29]2[H... | [
4.836596965789795,
1.9620790481567383,
-0.6262890100479126,
5.057613849639893,
0.9522550106048584,
-1.1197839975357056,
5.699135780334473,
2.2350571155548096,
0.022748999297618866,
4.97702693939209,
2.6469430923461914,
-1.5439369678497314,
3.416105031967163,
1.9519590139389038,
-0.271062... | [
-1017739.4375
] | [
48.535701751708984,
-25.232824325561523,
-106.96466827392578,
1.8677072525024414,
24.697532653808594,
19.33511734008789,
-33.52674102783203,
-6.124966144561768,
7.041816711425781,
-8.75277042388916,
-17.250879287719727,
30.857276916503906,
-25.528888702392578,
146.84030151367188,
164.362... |
[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:22]2=[N:23][C:19](=[N:20][N:21]2[H:35])[S:18][C:15]([H:16])([H:17])[C:2](=[O:1])[N:3]([H:14])[c:4]3[c:9]([c:8]([c:7]([c:6]([n:5]3)[H:13])[Br:12])[H:11])[Br:10])[H:30])[H:31] | [
-4.137296199798584,
-2.0165300369262695,
1.1658600568771362,
-3.1423869132995605,
-1.8599300384521484,
0.5060380101203918,
-2.0418009757995605,
-1.2453429698944092,
1.0862430334091187,
-0.7202649712562561,
-1.2453830242156982,
0.7216569781303406,
-0.2782360017299652,
-2.1646320819854736,
... | [
-4062175.75
] | [
-6.19993257522583,
-3.109992265701294,
1.056472897529602,
8.257613182067871,
-3.0671606063842773,
0.570491373538971,
-7.133305072784424,
6.690590858459473,
14.475107192993164,
18.781824111938477,
0.07608108967542648,
0.712940514087677,
-9.169259071350098,
-4.237975120544434,
7.5919404029... |
[H+:48].[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C-:14]([H:47])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38](... | [
4.782681941986084,
3.7810120582580566,
-1.4168519973754883,
4.779230117797852,
2.4309120178222656,
-0.8451300263404846,
5.851871967315674,
1.6444690227508545,
-0.8596490025520325,
5.637635231018066,
0.28294700384140015,
-0.2499839961528778,
4.4277448654174805,
-0.2356330007314682,
0.2481... | [
-1017732.5625
] | [
33.87544250488281,
44.88911437988281,
46.04267501831055,
-85.15544128417969,
-17.245946884155273,
66.2378921508789,
-7.8150787353515625,
-64.34034729003906,
10.1771821975708,
-79.37068939208984,
44.065616607666016,
-8.093032836914062,
38.506343841552734,
131.7054901123047,
28.65304565429... |
[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:22]2=[N:23][C:19](=[N:20][N:21]2[H:35])[S:18][C:15]([H:16])([H:17])[C:2](=[O:1])[N:3]([H:14])[c:4]3[c:9]([c:8]([c:7]([c:6]([n:5]3)[H:13])[Br:12])[H:11])[Br:10])[H:30])[H:31] | [
-1.8235269784927368,
-1.0982489585876465,
1.8630319833755493,
-0.8917250037193298,
-0.3890089988708496,
1.5787949562072754,
0.24243700504302979,
-0.9668869972229004,
1.0350199937820435,
1.4749820232391357,
-0.44475099444389343,
0.7416759729385376,
1.7944730520248413,
0.7641869783401489,
... | [
-4062172.75
] | [
-3.9854722023010254,
-3.0910868644714355,
3.3404886722564697,
1.474647879600525,
4.239287853240967,
3.2155730724334717,
-0.7582554817199707,
-18.96463966369629,
-3.4526946544647217,
14.854679107666016,
0.33955392241477966,
-5.3272881507873535,
-7.386891841888428,
-4.934113502502441,
4.69... |
[H:53][c:48]1[c:49]([c:50]([c:45]([c:46]([c:47]1[H:54])[H:55])[C@@:5]([H:56])([C:1]([H:2])([H:3])[H:4])[N:6]([H:44])[C:7](=[O:8])[C:9]([H:42])([H:43])[N:10]([H:41])[C:11](=[S:40])[N:12]([C:13]([H:25])([H:26])[c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:24])[H:23])[H:22])[H:21])[H:20])[C:27]([H:38])([H:39])[c:28]3[c:33]... | [
-4.473940849304199,
-0.17911900579929352,
2.4258060455322266,
-4.654502868652344,
-1.2121399641036987,
2.572495937347412,
-5.209911823272705,
0.5608900189399719,
2.5293869972229004,
-3.6336069107055664,
0.07487700134515762,
2.9480700492858887,
-4.109982967376709,
-0.22610899806022644,
0.... | [
-1017579.9375
] | [
-9.91205883026123,
-31.561397552490234,
-107.79606628417969,
-26.217578887939453,
-19.88739776611328,
21.90521812438965,
-34.0131721496582,
8.080305099487305,
12.161959648132324,
55.65544891357422,
18.894834518432617,
24.938030242919922,
-106.04492950439453,
242.0454559326172,
135.836074... |
[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:22]2=[N:23][C:19](=[N:20][N:21]2[H:35])[S:18][C:15]([H:16])([H:17])[C:2](=[O:1])[N:3]([H:14])[c:4]3[c:9]([c:8]([c:7]([c:6]([n:5]3)[H:13])[Br:12])[H:11])[Br:10])[H:30])[H:31] | [
1.6098239421844482,
0.4754830002784729,
3.112394094467163,
2.349329948425293,
-0.17177000641822815,
2.2350919246673584,
1.8269660472869873,
-1.0652589797973633,
1.3981579542160034,
0.3841269910335541,
-1.1834419965744019,
1.0679539442062378,
-0.5167179703712463,
-1.0427600145339966,
1.89... | [
-4061880.5
] | [
89.63761138916016,
-64.0285873413086,
-79.83863067626953,
-192.95184326171875,
49.220333099365234,
90.53948211669922,
-204.48367309570312,
12.105545043945312,
85.69459533691406,
12.116944313049316,
1.1029807329177856,
-60.8918571472168,
-38.33370590209961,
32.80390548706055,
117.04320526... |
[H+:49].[H+:50].[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C-:24]([N:25]([C:26]([H:37])([H:38])[c:27]2[c:32]([c:31]([c:30]([n:29][c:28]2[H:36])[H:35])[H:34])[H:33])[C:39]([H:51])([H:52])[C:40]3=[C:41]... | [
-4.572093963623047,
-0.7206609845161438,
2.172995090484619,
-3.630587100982666,
-1.2152279615402222,
1.3532710075378418,
-3.7687010765075684,
-1.314170002937317,
0.012900999747216702,
-3.0601160526275635,
-1.7702000141143799,
-0.5034599900245667,
-5.0421061515808105,
-1.0988409519195557,
... | [
-1017638
] | [
67.35948181152344,
-40.098880767822266,
-86.04883575439453,
-240.6663055419922,
85.11648559570312,
12.44063663482666,
-61.37419128417969,
-23.95040512084961,
-8.224215507507324,
33.19644546508789,
-13.832682609558105,
-8.285209655761719,
-75.97303771972656,
207.17723083496094,
772.324829... |
[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:22]2=[N:23][C:19](=[N:20][N:21]2[H:35])[S:18][C:15]([H:16])([H:17])[C:2](=[O:1])[N:3]([H:14])[c:4]3[c:9]([c:8]([c:7]([c:6]([n:5]3)[H:13])[Br:12])[H:11])[Br:10])[H:30])[H:31] | [
2.0566699504852295,
2.403636932373047,
2.109294891357422,
1.0047069787979126,
2.2116360664367676,
1.552757978439331,
0.4010530114173889,
0.9708639979362488,
1.6570179462432861,
-0.7949870228767395,
0.5312290191650391,
1.1498570442199707,
-1.8169529438018799,
1.37404203414917,
1.109276056... | [
-4062168.75
] | [
4.009781360626221,
3.764087677001953,
4.753806114196777,
-9.078843116760254,
-0.23508545756340027,
10.8317232131958,
8.28679370880127,
-6.611254692077637,
14.256386756896973,
-11.683283805847168,
-10.505764961242676,
-5.204101085662842,
5.718631267547607,
1.5473825931549072,
12.396627426... |
[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:22]2=[N:23][C:19](=[N:20][N:21]2[H:35])[S:18][C:15]([H:16])([H:17])[C:2](=[O:1])[N:3]([H:14])[c:4]3[c:9]([c:8]([c:7]([c:6]([n:5]3)[H:13])[Br:12])[H:11])[Br:10])[H:30])[H:31] | [
-1.861096978187561,
-0.8483949899673462,
-2.0848240852355957,
-0.9172289967536926,
-0.1958480030298233,
-1.7178939580917358,
0.15787599980831146,
-0.8457810282707214,
-1.1379749774932861,
1.4079649448394775,
-0.39836299419403076,
-0.7974539995193481,
1.8161870241165161,
0.7865239977836609,... | [
-4062172.5
] | [
-3.3623576164245605,
-3.046062469482422,
-4.186606407165527,
1.8948898315429688,
3.6225788593292236,
-3.5295369625091553,
-2.143409490585327,
-18.650964736938477,
3.52518630027771,
14.788350105285645,
-0.6163778901100159,
5.768463134765625,
-7.038671970367432,
-4.762035369873047,
-5.8328... |
[H+:49].[H+:53].[H:43]/[C-:42]=[C:41](\[H:44])/[C:40](=[C:39](/[H:46])\[C:38](=[C-:37]\[C:25](=[C:26]1[C:31](=[C:30]([C-:29]([C:28](=[C:27]1[H:36])[H:35])[H:34])[H:33])[H:32])[H:48])\[H:47])/[H:45].[H:8][c:7]1[c:6]([n:5][c:4]([n:3][c:2]1[C:1]([H:54])([H:55])[H:56])/[S+:10]=[C:11](/[H:52])\[C:12](=[O:13])[N:14]2[C:15]([... | [
7.270553112030029,
0.9237099885940552,
-2.670866012573242,
6.758419990539551,
0.36667799949645996,
-1.5144599676132202,
5.614823818206787,
0.9962130188941956,
-1.1482189893722534,
4.965890884399414,
0.39157599210739136,
-0.040778998285532,
5.431407928466797,
-0.7028520107269287,
0.607541... | [
-1017529.375
] | [
139.6781005859375,
-38.97565460205078,
-35.732547760009766,
-128.98275756835938,
-58.78361129760742,
159.41506958007812,
-33.11463928222656,
-31.783105850219727,
64.8184585571289,
45.042415618896484,
-24.62662696838379,
-26.402488708496094,
-330.3918762207031,
173.39710998535156,
85.6377... |
[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:22]2=[N:23][C:19](=[N:20][N:21]2[H:35])[S:18][C:15]([H:16])([H:17])[C:2](=[O:1])[N:3]([H:14])[c:4]3[c:9]([c:8]([c:7]([c:6]([n:5]3)[H:13])[Br:12])[H:11])[Br:10])[H:30])[H:31] | [
-0.9595900177955627,
-2.5105268955230713,
-2.159640073776245,
-0.24995599687099457,
-1.5519460439682007,
-1.9847129583358765,
0.7861989736557007,
-1.6532000303268433,
-1.07231605052948,
1.7719769477844238,
-0.7742710113525391,
-0.7088099718093872,
1.9429110288619995,
0.34380799531936646,
... | [
-4062172.75
] | [
-2.5110650062561035,
-3.704070806503296,
-2.51094651222229,
-0.059330184012651443,
3.312710762023926,
-4.1206817626953125,
2.7195632457733154,
-16.964540481567383,
9.25973892211914,
12.191970825195312,
5.298398971557617,
7.80348014831543,
-5.854445934295654,
-7.177947998046875,
-3.610846... |
[H+:13].[H+:20].[H:48][c:43]1[c:44]([c:45]([c:40]([c:41]([c:42]1[H:49])[H:50])[C:39]([H:51])([H:52])[N:25]([C:24](=[S:53])[N:23]([H:54])[C:22]([H:55])([H:56])[C:2](=[O:1])[N:3]([H:4])[C-:5]([H:21])[C:6]([H:18])([H:19])[C:7]2=[C:8]([C:9](=[C:10]([C:11](=[C-:12]2)[H:14])[H:15])[H:16])[H:17])[C:26]([H:37])([H:38])[c:27]3[... | [
-1.3815350532531738,
-0.0007019999902695417,
0.8510010242462158,
-1.3242599964141846,
-1.0601600408554077,
0.15054799616336823,
-2.3454930782318115,
-1.3320059776306152,
-0.6553739905357361,
-2.425565004348755,
-2.3593969345092773,
-1.099653959274292,
-3.688541889190674,
-0.819585978984832... | [
-1017765.3125
] | [
13.332637786865234,
-32.56153869628906,
-32.419498443603516,
-220.7166290283203,
232.56065368652344,
34.3143424987793,
-76.6720199584961,
-131.68003845214844,
-105.34260559082031,
33.63540267944336,
64.36424255371094,
33.1384391784668,
4.32588005065918,
164.38104248046875,
149.8271789550... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]2[C:31]([C:30]([N:16]([C:15]([C:13]2([H:14])[H:38])([H:36])[H:37])[C:17](=[O:18])[C@@:19]3([C:21]([C:20]3([Cl:24])[Cl:25])([H:22])[H:23])[C:26]([H:27])([H:28])[H:29])([H:34])[H:35])([H:32])[H:33])[H:39])[H:40])[O:3][C:1]([H:2])([H:41])[H:42])[H:10] | [
-4.886993885040283,
-1.8920830488204956,
-1.4730069637298584,
-5.415069103240967,
-1.0125559568405151,
-1.8570849895477295,
-4.423719882965088,
-1.686830997467041,
-0.16269800066947937,
-3.5057499408721924,
-0.6952139735221863,
0.05004400014877319,
-3.0537641048431396,
-0.550432026386261,
... | [
-1130794.5
] | [
-1.4517971277236938,
-0.5745172500610352,
-4.297110557556152,
0.7443956136703491,
-0.6263127326965332,
0.06596366316080093,
3.5301952362060547,
2.514195442199707,
6.860629081726074,
0.9536254405975342,
1.0370218753814697,
-0.6497552394866943,
-1.0334383249282837,
-2.8205618858337402,
-3.... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
-0.20298700034618378,
-4.091075897216797,
-1.2971420288085938,
-0.3124299943447113,
-3.2664449214935303,
-0.5286639928817749,
-1.4825190305709839,
-2.5481700897216797,
-0.3684070110321045,
-1.6750439405441284,
-1.970674991607666,
0.3601599931716919,
-2.7873880863189697,
-3.144901990890503,... | [
-1017528.5
] | [
51.39390182495117,
-126.970703125,
-115.30351257324219,
-101.18914794921875,
154.19032287597656,
164.0684051513672,
-68.42544555664062,
-101.91484832763672,
-132.26229858398438,
-13.156082153320312,
41.25664138793945,
56.31281661987305,
-285.3546447753906,
606.3047485351562,
647.66058349... |
[H+:13].[H+:38].[H+:48].[H:17][C-:8]1[C:9](=[C:10]([C:11](=[C-:12][C:7]1=[C:6]([H:18])[H:19])[H:14])[H:15])[H:16].[H:33][C-:32]\1[C:31](=[C:30]([N:29]=[C:28](/[C:27]1=[C:26](/[H:37])\[N:25]([C:24](=[S:53])[N:23]([H:54])[C:22]([H:55])([H:56])[C:2](=[O:1])[N+:3](=[C:5]([H:20])[H:21])[H:4])[C:39]([H:51])([H:52])[C:40]2=[C... | [
-3.475313901901245,
-3.244050979614258,
0.13734999299049377,
-2.8698110580444336,
-2.379167079925537,
-0.6261410117149353,
-3.492201089859009,
-1.1698169708251953,
-1.0640259981155396,
-3.039518117904663,
-0.5676789879798889,
-1.5101230144500732,
-4.964140892028809,
-1.1002910137176514,
... | [
-1017673.5625
] | [
50.5132942199707,
69.87393188476562,
-73.64906311035156,
-403.30706787109375,
28.217058181762695,
132.4615020751953,
-188.00979614257812,
-249.94293212890625,
143.60787963867188,
107.79875946044922,
154.10340881347656,
-117.1986083984375,
74.4926528930664,
183.5794219970703,
68.697807312... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.